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Citation: Wu Hai-Shun, Xu Xiao-Hong, Zhang Cong-Jie. Structure and Bonding Properties of Pyramidal B₅H₁₀X[J]. Acta Physico-Chimica Sinica, ;2000, 16(07): 627-631. doi: 10.3866/PKU.WHXB20000710 shu

Structure and Bonding Properties of Pyramidal B₅H₁₀X

1.
Department of Chemistry Shanxi Normal University,Linfen 041004

Received Date: 18 October 1999
Available Online: 15 July 2000

Pyramidal boranes B5H10X(X=Be-, C+, B, BeH, BH+, CH2+, B2-, C-, N, O+, BH-, CH, NH+and OH2+)have been optimized using ab initio molecular orbital method. The results show that relative space positions of terminal hydrogen(Ht)and bridge hydrogen (Hb) were controlled by the degree of orbital diffusion associated with the cap(X) and B5 ring atoms, and the size of B5 ring. In addition, space position of Hb was limited by Ht.The calculated results also show that Br-Ht bonds bent towards the cap(X) and B-Hb-B away from it. All calculations for optimized configuations and total energies of B5H10X were carried out at MP2/6 31G,HF/D95V and MP2/D95V level.
- Boranes,
- Ab initio,
- Structure,
- Bonding properties
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沈阳化工大学材料科学与工程学院沈阳 110142

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通讯作者: 陈斌, bchen63@163.com

Structure and Bonding Properties of Pyramidal B₅H₁₀X